methyl 3-(3,4-dimethyl-2-oxocyclopent-3-en-1-yl)propanoate

C11H16O3 — CID 134973890

IUPACmethyl 3-(3,4-dimethyl-2-oxocyclopent-3-en-1-yl)propanoate
SMILESCOC(=O)CCC1CC(C)=C(C)C1=O
InChIInChI=1S/C11H16O3/c1-7-6-9(11(13)8(7)2)4-5-10(12)14-3/h9H,4-6H2,1-3H3
InChIKeyQQXGWURFBNCSNL-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.87
Rot. Bonds3

About methyl 3-(3,4-dimethyl-2-oxocyclopent-3-en-1-yl)propanoate

methyl 3-(3,4-dimethyl-2-oxocyclopent-3-en-1-yl)propanoate (PubChem CID 134973890) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is methyl 3-(3,4-dimethyl-2-oxocyclopent-3-en-1-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(3,4-dimethyl-2-oxocyclopent-3-en-1-yl)propanoate
PubChem CID134973890
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Namemethyl 3-(3,4-dimethyl-2-oxocyclopent-3-en-1-yl)propanoate
SMILESCOC(=O)CCC1CC(C)=C(C)C1=O
InChIInChI=1S/C11H16O3/c1-7-6-9(11(13)8(7)2)4-5-10(12)14-3/h9H,4-6H2,1-3H3
InChIKeyQQXGWURFBNCSNL-UHFFFAOYSA-N
XLogP1.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl 2-[2-(cyclohexylmethylidene)-3-oxocyclopentyl]acetate
CID 145980522
Methyl 2-[2-(cyclopentylmethylidene)-3-oxocyclopentyl]acetate
CID 145980783
Methyl 2-[2-(3-methylbutylidene)-3-oxocyclopentyl]acetate
CID 145991782
Methyl 2-[2-(2-ethylhexylidene)-3-oxocyclopentyl]acetate
CID 145994094
methyl 2-[(2E)-2-(cyclohexylmethylidene)-3-oxocyclopentyl]acetate
CID 145993821
Methyl 2-methyl-4-oxo-6-pentylcyclohex-2-ene-1-carboxylate
CID 4420786
Methyl 2-(4-oxo-5-pentylcyclopent-2-en-1-yl)acetate
CID 14192511
Methyl 3-oxo-2-pentylidene-1-cyclopentaneacetate
CID 57354385
Methyl 2-(2-heptylidene-3-oxocyclopentyl)acetate
CID 86227242
Methyl 2-(2-butylidene-3-oxocyclopentyl)acetate
CID 86228711
Methyl 2-(3-oxo-2-propylidenecyclopentyl)acetate
CID 145979988
Methyl 2-(2-nonylidene-3-oxocyclopentyl)acetate
CID 145980257

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3,4-dimethyl-2-oxocyclopent-3-en-1-yl)propanoate?
The IUPAC name of methyl 3-(3,4-dimethyl-2-oxocyclopent-3-en-1-yl)propanoate (CID 134973890) is methyl 3-(3,4-dimethyl-2-oxocyclopent-3-en-1-yl)propanoate.
What is the SMILES notation for methyl 3-(3,4-dimethyl-2-oxocyclopent-3-en-1-yl)propanoate?
The canonical SMILES for methyl 3-(3,4-dimethyl-2-oxocyclopent-3-en-1-yl)propanoate is COC(=O)CCC1CC(C)=C(C)C1=O.
What is the InChIKey of methyl 3-(3,4-dimethyl-2-oxocyclopent-3-en-1-yl)propanoate?
The InChIKey is QQXGWURFBNCSNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-7-6-9(11(13)8(7)2)4-5-10(12)14-3/h9H,4-6H2,1-3H3.
What are the key properties of methyl 3-(3,4-dimethyl-2-oxocyclopent-3-en-1-yl)propanoate?
methyl 3-(3,4-dimethyl-2-oxocyclopent-3-en-1-yl)propanoate has a molecular weight of 196.25 g/mol, XLogP of 1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3,4-dimethyl-2-oxocyclopent-3-en-1-yl)propanoate is sourced from PubChem (CID 134973890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).